<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Willem,<div class=""><br class=""></div><div class="">For which element(s) and for what kind of system ? </div><div class="">I cannot answer your question, but as far as I know, meta-GGA functionals and M06-L specifically are numerically quite unstable on periodic system, specifically for 2D materials where a large portion of the unit-cell contains vacuum.</div><div class=""><br class=""></div><div class="">Yves<br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); 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color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><span style="-webkit-text-decorations-in-effect: none; text-align: -webkit-auto; orphans: 2; widows: 2;" class="">__________________________________________</span></div><div class=""><div style="orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; border-spacing: 0px; -webkit-text-decorations-in-effect: none;"><br class=""><b class="">Yves Ferro<span class="Apple-converted-space"> </span></b></span></div><div style="orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; border-spacing: 0px; -webkit-text-decorations-in-effect: none;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; border-spacing: 0px; -webkit-text-decorations-in-effect: none;"><font class="Apple-style-span" color="#1b39f5">(</font></span><span class="Apple-style-span" style="text-align: -webkit-auto; border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; border-spacing: 0px; -webkit-text-decorations-in-effect: none;"> Aix<font class="Apple-style-span" color="#fefa54"><b class="">*</b></font>Marseille <font class="Apple-style-span" color="#1b39f5">Université</font></span></span></div><div style="orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Campus de Saint-Jérôme</div><div style="orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Physique des Interactions Ioniques et Moléculaires</div><div style="orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">UMR 7345 - service 322</div><div style="orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">F-13 397 Marseille cedex 20</div><div style="orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">+33 (0) 4 91 28 27 09<br class=""><a href="mailto:yves.ferro@univ-amu.fr" class="">yves.ferro@univ-amu.fr</a></div><div style="orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">___________________________________________</div></div></div><br class="Apple-interchange-newline"></div></div></div></div></div></div></div></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 25 sept. 2019 à 15:03, Offermans Willem <<a href="mailto:willem.offermans@vito.be" class="">willem.offermans@vito.be</a>> a écrit :</div><br class="Apple-interchange-newline"><div class="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div class="">Dear Quantum Espresso friends,</div>
<div class=""><br class="">
</div>
I plan to do some calculations with the MO6-L functional.
<div class=""><br class="">
</div>
<div class="">According to the table: ``<span class="">Main Software with Implementation of the Minnesota Functionals``, on </span></div>
<div class=""><a href="https://en.wikipedia.org/wiki/Minnesota_functionals#Minnesota_06" class="">https://en.wikipedia.org/wiki/Minnesota_functionals#Minnesota_06</a>,</div>
<div class="">MO6-L is implemented into quantum espresso.</div>
<div class=""><span class=""><br class="">
</span></div>
<div class=""><span class="">I want to use PAW, so I’m looking for appropriate PAW data sets.</span></div>
<div class=""><br class="">
</div>
<div class="">Does someone know where I could fetch/find the PAW data sets?</div>
<div class=""><span class=""><br class="">
</span><span class=""><br class="">
</span><span class=""><br class="">
</span>
<div class="">Met vriendelijke groeten,<br class="">
Mit freundlichen Grüßen,<br class="">
With kind regards,<br class="">
<br class="">
<br class="">
Willem Offermans<br class="">
Researcher Electrocatalysis SCT<br class="">
VITO NV | Boeretang 200 | 2400 Mol<br class="">
Phone:+32(0)14335263 Mobile:+32(0)492182073 <br class="">
<br class="">
<a href="mailto:Willem.Offermans@Vito.be" class="">Willem.Offermans@Vito.be</a><br class="">
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